GENERAL INFO

Title: S_16_R_1_16_R_1_16_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487364
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 H9 1.088435
C1 H10 1.090214
C1 H8 1.090192
C1 N2 1.494980
N2 S4 1.567637
N2 C3 1.474256
C3 H12 1.089606
C3 H11 1.091054
C3 H13 1.084243
S4 N5 1.567624
N5 C7 1.474028
N5 C6 1.495546
C6 H14 1.090318
C6 H15 1.088507
C6 H16 1.090092
C7 H18 1.091002
C7 H17 1.084344
C7 H19 1.089796

Total SCF energy

Value Units
Total Energy -665.55147857 Eh
Nuclear Repulsion 419.87694798 Eh
Electronic Energy -1085.42842655 Eh
One Electron Energy -1717.80621969 Eh
Two Electron Energy 632.37779313 Eh
Potential Energy -1328.45830249 Eh
Kinetic Energy 662.90682392 Eh
Virial Ratio 2.00398948

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.72140 -0.66597 0.05543
y 2.09865 -1.93889 0.15976
z -4.52303 4.17889 -0.34414
μ [Debye] 0.97463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.55147857 Eh
Dispersion correction -0.00967775 Eh
Final Single Point Energy -665.52917101 Eh
Nuclear Repulsion 419.87694798 Eh

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